1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea

C21H22N2O3 — CID 90553295

IUPAC1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-16(24)19-9-5-17(6-10-19)4-3-14-22-21(25)23-15-13-18-7-11-20(26-2)12-8-18/h5-12H,13-15H2,1-2H3,(H2,22,23,25)
InChIKeyUHPCCKKUUITPBH-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.79
Rot. Bonds6

About 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 90553295) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID90553295
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-16(24)19-9-5-17(6-10-19)4-3-14-22-21(25)23-15-13-18-7-11-20(26-2)12-8-18/h5-12H,13-15H2,1-2H3,(H2,22,23,25)
InChIKeyUHPCCKKUUITPBH-UHFFFAOYSA-N
XLogP2.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90549032
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,5-dimethoxybenzamide
CID 90549483
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041
1-[2-(4-methoxyphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910187
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970038
1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
CID 90554297
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 90553295) is 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NCC#Cc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is UHPCCKKUUITPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-16(24)19-9-5-17(6-10-19)4-3-14-22-21(25)23-15-13-18-7-11-20(26-2)12-8-18/h5-12H,13-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 350.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetylphenyl)prop-2-ynyl]-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 90553295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).